# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b4679ad-b7b2-4ee5-9962-1485bdae54d2/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for TiSn6F16 / C2/c (15) / materials id 505113](https://mdr.nims.go.jp/datasets/4081edfa-d9f1-400a-b7c0-bd990478c4bc) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.954204380000000, -3.750319275000000, 0.045533535000000 ] # a - [ 8.954204380000000, 3.750319275000000, 0.045533535000000 ] # b - [ -0.129784650000000, 0.000000000000000, 11.041616189999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.112439500000000, 0.296476300000000, 0.176451530000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.703523700000000, 0.887560500000000, 0.323548470000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.887560500000000, 0.703523700000000, 0.823548470000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.296476300000000, 0.112439500000000, 0.676451530000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.772541190000000, 0.527859870000000, 0.538988900000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.472140130000000, 0.227458810000000, 0.961011100000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.227458810000000, 0.472140130000000, 0.461011100000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.527859870000000, 0.772541190000000, 0.038988900000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.255879680000000, 0.885704480000000, 0.395479630000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.114295520000000, 0.744120320000000, 0.104520370000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.744120320000000, 0.114295520000000, 0.604520370000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.885704480000000, 0.255879680000000, 0.895479630000000 ] mass: 118.710000 - symbol: Ti # 13 coordinates: [ 0.665448120000000, 0.334551880000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.334551880000000, 0.665448120000000, 0.750000000000000 ] mass: 47.867000 - symbol: F # 15 coordinates: [ 0.295584860000000, 0.999880900000000, 0.246811620000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.000119100000000, 0.704415140000000, 0.253188380000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.704415140000000, 0.000119100000000, 0.753188380000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.999880900000000, 0.295584860000000, 0.746811620000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.884303180000000, 0.597507700000000, 0.407909740000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.402492300000000, 0.115696820000000, 0.092090260000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.115696820000000, 0.402492300000000, 0.592090260000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.597507700000000, 0.884303180000000, 0.907909740000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.511548190000000, 0.816227930000000, 0.455627010000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.183772070000000, 0.488451810000000, 0.044372990000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.488451810000000, 0.183772070000000, 0.544372990000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.816227930000000, 0.511548190000000, 0.955627010000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.723111490000000, 0.721649030000000, 0.663334650000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.278350970000000, 0.276888510000000, 0.836665350000000 ] mass: 18.998403 - 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[ -0.000460517099434, -0.000000000000000, 0.090561038777552 ] # c*unit_cell: lattice: - [ 17.908408760000000, 0.000000000000000, 0.091067070000000 ] # a - [ 0.000000000000000, 7.500638550000000, 0.000000000000000 ] # b - [ -0.129784650000000, 0.000000000000000, 11.041616189999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.204457900000000, 0.092018400000000, 0.176451530000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.295542100000000, 0.592018400000000, 0.323548470000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.295542100000000, 0.407981600000000, 0.823548470000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.204457900000000, 0.907981600000000, 0.676451530000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.150200530000000, 0.377659340000000, 0.538988900000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.349799470000000, 0.877659340000000, 0.961011100000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.349799470000000, 0.122340660000000, 0.461011100000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.150200530000000, 0.622340660000000, 0.038988900000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.070792080000000, 0.814912400000000, 0.395479630000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.429207920000000, 0.314912400000000, 0.104520370000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.429207920000000, 0.685087600000000, 0.604520370000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.070792080000000, 0.185087600000000, 0.895479630000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.704457900000000, 0.592018400000000, 0.176451530000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 14 coordinates: [ 0.795542100000000, 0.092018400000000, 0.323548470000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 15 coordinates: [ 0.795542100000000, 0.907981600000000, 0.823548470000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 16 coordinates: [ 0.704457900000000, 0.407981600000000, 0.676451530000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 17 coordinates: [ 0.650200530000000, 0.877659340000000, 0.538988900000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 18 coordinates: [ 0.849799470000000, 0.377659340000000, 0.961011100000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 19 coordinates: [ 0.849799470000000, 0.622340660000000, 0.461011100000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 20 coordinates: [ 0.650200530000000, 0.122340660000000, 0.038988900000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 21 coordinates: [ 0.570792080000000, 0.314912400000000, 0.395479630000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 22 coordinates: [ 0.929207920000000, 0.814912400000000, 0.104520370000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 23 coordinates: [ 0.929207920000000, 0.185087600000000, 0.604520370000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 24 coordinates: [ 0.570792080000000, 0.685087600000000, 0.895479630000000 ] mass: 118.710000 reduced_to: 12 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.334551880000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.665448120000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.834551880000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.165448120000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 26 - symbol: F # 29 coordinates: [ 0.147732880000000, 0.852148020000000, 0.246811620000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.352267120000000, 0.352148020000000, 0.253188380000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.352267120000000, 0.647851980000000, 0.753188380000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.147732880000000, 0.147851980000000, 0.746811620000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.240905440000000, 0.356602260000000, 0.407909740000000 ] mass: 18.998403 reduced_to: 33 - 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symbol: F # 88 coordinates: [ 0.930682630000000, 0.160255980000000, 0.204236410000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 89 coordinates: [ 0.538989240000000, 0.157418930000000, 0.591803550000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.961010760000000, 0.657418930000000, 0.908196450000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 91 coordinates: [ 0.961010760000000, 0.342581070000000, 0.408196450000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 92 coordinates: [ 0.538989240000000, 0.842581070000000, 0.091803550000000 ] mass: 18.998403 reduced_to: 60supercell: lattice: - [ 17.908408760000000, 0.000000000000000, 0.091067070000000 ] # a - [ 0.000000000000000, 7.500638550000000, 0.000000000000000 ] # b - [ -0.129784650000000, 0.000000000000000, 11.041616189999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.204457900000000, 0.092018400000000, 0.176451530000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.295542100000000, 0.592018400000000, 0.323548470000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.295542100000000, 0.407981600000000, 0.823548470000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.204457900000000, 0.907981600000000, 0.676451530000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.150200530000000, 0.377659340000000, 0.538988900000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.349799470000000, 0.877659340000000, 0.961011100000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.349799470000000, 0.122340660000000, 0.461011100000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.150200530000000, 0.622340660000000, 0.038988900000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.070792080000000, 0.814912400000000, 0.395479630000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.429207920000000, 0.314912400000000, 0.104520370000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.429207920000000, 0.685087600000000, 0.604520370000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.070792080000000, 0.185087600000000, 0.895479630000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.704457900000000, 0.592018400000000, 0.176451530000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 14 coordinates: [ 0.795542100000000, 0.092018400000000, 0.323548470000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 15 coordinates: [ 0.795542100000000, 0.907981600000000, 0.823548470000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 16 coordinates: [ 0.704457900000000, 0.407981600000000, 0.676451530000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 17 coordinates: [ 0.650200530000000, 0.877659340000000, 0.538988900000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 18 coordinates: [ 0.849799470000000, 0.377659340000000, 0.961011100000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 19 coordinates: [ 0.849799470000000, 0.622340660000000, 0.461011100000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 20 coordinates: [ 0.650200530000000, 0.122340660000000, 0.038988900000000 ] mass: 118.710000 reduced_to: 8 - 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